Vibrational Frequencies calculated at B97D3/aug-cc-pCVTZ
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
2218 |
2218 |
64.50 |
226.74 |
0.04 |
0.08 |
2 |
A1 |
935 |
935 |
96.05 |
6.65 |
0.74 |
0.85 |
3 |
A1 |
498 |
498 |
39.84 |
18.52 |
0.04 |
0.08 |
4 |
A1 |
181 |
181 |
2.18 |
2.61 |
0.61 |
0.76 |
5 |
A2 |
696 |
696 |
0.00 |
4.69 |
0.75 |
0.86 |
6 |
B1 |
2234 |
2234 |
82.13 |
75.80 |
0.75 |
0.86 |
7 |
B1 |
581 |
581 |
27.47 |
1.26 |
0.75 |
0.86 |
8 |
B2 |
855 |
855 |
213.18 |
1.56 |
0.75 |
0.86 |
9 |
B2 |
553 |
553 |
136.25 |
3.38 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4375.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4375.5 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pCVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
1.092 |
|
|
|
2 |
H |
-0.202 |
|
|
|
3 |
H |
-0.202 |
|
|
|
4 |
Cl |
-0.344 |
|
|
|
5 |
Cl |
-0.344 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
1.216 |
1.216 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-39.117 |
0.000 |
0.000 |
y |
0.000 |
-41.145 |
0.000 |
z |
0.000 |
0.000 |
-37.905 |
|
Traceless |
| x | y | z |
x |
0.408 |
0.000 |
0.000 |
y |
0.000 |
-2.634 |
0.000 |
z |
0.000 |
0.000 |
2.226 |
|
Polar |
3z2-r2 | 4.452 |
x2-y2 | 2.028 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.108 |
0.000 |
0.000 |
y |
0.000 |
9.812 |
0.000 |
z |
0.000 |
0.000 |
8.013 |
<r2> (average value of r
2) Å
2
<r2> |
143.877 |
(<r2>)1/2 |
11.995 |